News

September 2018 newsletter

Integrating Jupyter Notebook into Flare

Take a sneak peak at Paolo Tosco’s work to integrate the Jupyter Notebook into Flare including the example workflow that he presented at the 7th RDKit user meeting.


Using Python in Flare to find common contacts in Flare

Tim Cheeseright takes a look at using Flare to automatically highlight the difference in binding site residues for two PDE5 ligands.


See Flare V2 new science and functionality in action

Following the launch of Flare V2 in June, this video demonstrates the fully featured science driven application which enables you to learn more about your protein-ligand systems.


Spark reagents databases

Monthly updates to the Spark reagent databases give you access to the latest reagent availability information, helping you make informed choices between Spark results. Download the latest version using the Spark Database Updater. Command line options are also available.


Artificial Intelligence and machine learning: Where’s the intelligence?

Andy Smith, Discovery Services Scientist, discusses the distinction between AI and machine learning, mining big data in drug discovery, prediction and understanding for small data sets, and how the real intelligence lies with the operator.


Review of XXV EFMC International Symposium on Medicinal Chemistry

With three separate scientific tracks: Therapeutic Areas, Technologies and Chemical Biology, it was impossible for the 800 plus delegates to see everything, but the busy schedule meant that there was something for everybody. Martin Slater reviews first disclosures, GPCRs and other highlights.


Citations

  • Structure–Activity Relationship and Molecular Docking of Natural Product Library Reveal Chrysin as a Novel Dipeptidyl Peptidase-4 (DPP-4) Inhibitor: An Integrated In Silico and In Vitro Study, Molecules 2018, 23, 1368.

See this and other citations.


Upcoming events

October

  • 8th-9th, 3rd RSC BMCS Medicinal Chemistry Symposium on Macrocycles, Stevenage, UK
    • Poster: Rapid and Accessible In-silico Macrocycle Design: Application to BRD4
  • 9th-10th, ELRIG Drug Discovery for Small and Large Molecules, London, UK
  • 9th-11th, Chem-Bio Informatics Society, Tokyo, Japan
    • Seminar: Predicting Biological Activity Using the Electrostatic Complementarity of Protein-ligand Complexes
    • Poster P2-06: Rapid and Accessible In-silico Macrocycle Design
  • 10th-12th, Bio Japan, Yokohama, Japan
  • 18th, Symposium on Streamlining Drug Discovery, Cambridge, MA, USA
  • 23rd, Symposium on Streamlining Drug Discovery, San Diego, CA, USA
  • 24th, Synthesis in Drug Discovery and Development Symposium, Alderley Edge, UK
  • 25th, Symposium on Streamlining Drug Discovery, San Francisco, CA, USA
  • 31st-2nd November, AusBiotech, Adelaide, Australia

Date for your diary

  • Cresset User Group meeting 2019, June 20th-21st

See all events.

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